PubChemLite - Cinncassiol d4 2-glucoside (C26H42O10)

Structural Information

Molecular Formula

SMILES

CC1C(CC2(C1C3C4(C5C2(CC(C4(C(C5)C(C)C)C)(O3)O)C)O)O)OC6C(C(C(C(O6)CO)O)O)O

InChI

InChI=1S/C26H42O10/c1-10(2)12-6-15-22(4)9-25(32)23(12,5)26(15,33)20(36-25)16-11(3)13(7-24(16,22)31)34-21-19(30)18(29)17(28)14(8-27)35-21/h10-21,27-33H,6-9H2,1-5H3

InChIKey

ISSKLTGTEWBALZ-UHFFFAOYSA-N

Compound name

3,7,10-trimethyl-11-propan-2-yl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-oxapentacyclo[7.5.1.02,6.07,13.010,14]pentadecane-6,9,14-triol

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	515.28508	212.7
[M+Na]+	537.26702	217.8
[M-H]-	513.27052	211.7
[M+NH4]+	532.31162	231.3
[M+K]+	553.24096	215.5
[M+H-H2O]+	497.27506	214.5
[M+HCOO]-	559.27600	206.1
[M+CH3COO]-	573.29165	239.0
[M+Na-2H]-	535.25247	237.8
[M]+	514.27725	226.1
[M]-	514.27835	226.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

515.28508

212.7

[M+Na]+

537.26702

217.8

[M-H]-

513.27052

211.7

[M+NH4]+

532.31162

231.3

[M+K]+

553.24096

215.5

[M+H-H2O]+

497.27506

214.5

[M+HCOO]-

559.27600

206.1

[M+CH3COO]-

573.29165

239.0

[M+Na-2H]-

535.25247

237.8

[M]+

514.27725

226.1

[M]-

514.27835

226.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Cinncassiol d4 2-glucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe